[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C23H28N2O6S — CID 2390197

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C
InChIInChI=1S/C23H28N2O6S/c1-17-3-7-20(15-18(17)2)24-22(26)16-31-23(27)10-6-19-4-8-21(9-5-19)32(28,29)25-11-13-30-14-12-25/h3-5,7-9,15H,6,10-14,16H2,1-2H3,(H,24,26)
InChIKeyXJGYKURHSMMTAU-UHFFFAOYSA-N
MW460.55 g/mol
LogP2.44
Rot. Bonds8

About [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 2390197) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID2390197
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C
InChIInChI=1S/C23H28N2O6S/c1-17-3-7-20(15-18(17)2)24-22(26)16-31-23(27)10-6-19-4-8-21(9-5-19)32(28,29)25-11-13-30-14-12-25/h3-5,7-9,15H,6,10-14,16H2,1-2H3,(H,24,26)
InChIKeyXJGYKURHSMMTAU-UHFFFAOYSA-N
XLogP2.44
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-Nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 3660278
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 3947818
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-phenylacetamide
CID 3959591
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 4025310
N-[4-(morpholin-4-ylsulfonyl)phenyl]-4-phenylbutanamide
CID 1164488
N-(4-cyanophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2078883
N-(4-methylphenyl)-4-[3-(4-morpholinyl)-3-oxopropyl]benzenesulfonamide
CID 2224699
N-(4-carbamoylphenyl)-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2334392
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
3-(4-morpholin-4-ylsulfonylphenyl)-N-naphthalen-2-ylpropanamide
CID 2359120
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423
[2-(2,3-Dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 2390197) is [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is XJGYKURHSMMTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-17-3-7-20(15-18(17)2)24-22(26)16-31-23(27)10-6-19-4-8-21(9-5-19)32(28,29)25-11-13-30-14-12-25/h3-5,7-9,15H,6,10-14,16H2,1-2H3,(H,24,26).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 460.55 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 2390197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).